============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 23 1.000 0.932 -0.402 -2.180 -99.200 -91.000 TYR 31 0.840 7.699 -5.993 -2.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n87A9 MET 1 HA -0.06 -0.05 0.17 -0.75 4.52 3.83 1n87A9 MET 1 HB2 -0.03 -0.00 0.05 -0.04 2.15 2.13 1n87A9 MET 1 HB3 -0.02 -0.01 -0.01 -0.04 2.03 1.95 1n87A9 MET 1 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.57 1n87A9 MET 1 HG3 -0.03 -0.01 0.06 -0.04 2.56 2.53 1n87A9 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1n87A9 LEU 2 H -0.03 0.26 0.13 -0.55 8.37 8.19 1n87A9 LEU 2 HA -0.01 0.14 0.90 -0.75 4.35 4.63 1n87A9 LEU 2 HB2 -0.00 0.12 -0.05 -0.04 1.64 1.67 1n87A9 LEU 2 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1n87A9 LEU 2 HG -0.01 -0.01 0.09 -0.04 1.64 1.66 1n87A9 LEU 2 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 1n87A9 LEU 2 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 1n87A9 CYS 3 H 0.01 0.30 0.16 -0.55 8.50 8.42 1n87A9 CYS 3 HA 0.06 0.27 0.43 -0.75 4.58 4.58 1n87A9 CYS 3 HB2 0.05 -0.40 0.27 -0.04 2.97 2.85 1n87A9 CYS 3 HB3 0.14 -0.17 0.27 -0.04 2.97 3.16 1n87A9 ALA 4 H 0.24 0.09 0.09 -0.55 8.40 8.27 1n87A9 ALA 4 HA 0.05 0.23 0.45 -0.75 4.34 4.32 1n87A9 ALA 4 HB3 0.18 0.01 0.01 -0.04 1.41 1.58 1n87A9 ILE 5 H 0.08 -0.20 -0.27 -0.55 8.25 7.31 1n87A9 ILE 5 HA -0.14 0.28 0.58 -0.75 4.18 4.14 1n87A9 ILE 5 HB -0.05 -0.21 0.07 -0.04 1.89 1.66 1n87A9 ILE 5 HG12 -0.48 0.15 -0.10 -0.04 1.49 1.02 1n87A9 ILE 5 HG13 -0.19 -0.11 -0.18 -0.04 1.21 0.69 1n87A9 ILE 5 HG23 -0.13 0.05 -0.11 -0.04 0.93 0.70 1n87A9 ILE 5 HD13 -0.38 0.02 -0.20 -0.04 0.88 0.28 1n87A9 SER 6 H 0.01 -0.21 0.06 -0.55 8.46 7.78 1n87A9 SER 6 HA -0.01 0.31 0.82 -0.75 4.49 4.85 1n87A9 SER 6 HB2 -0.00 0.10 0.08 -0.04 3.95 4.10 1n87A9 SER 6 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.86 1n87A9 GLY 7 H 0.02 -0.17 0.09 -0.55 8.43 7.82 1n87A9 GLY 7 HA2 0.01 0.23 0.30 -0.51 4.01 4.03 1n87A9 GLY 7 HA3 0.00 0.18 0.53 -0.51 4.01 4.22 1n87A9 LYS 8 H 0.01 -0.18 -0.17 -0.55 8.42 7.54 1n87A9 LYS 8 HA 0.01 0.16 0.41 -0.75 4.32 4.15 1n87A9 LYS 8 HB2 0.01 0.08 -0.00 -0.04 1.87 1.91 1n87A9 LYS 8 HB3 0.02 -0.19 0.00 -0.04 1.79 1.58 1n87A9 LYS 8 HG2 0.01 0.15 -0.19 -0.04 1.46 1.40 1n87A9 LYS 8 HG3 0.01 0.06 0.06 -0.04 1.46 1.54 1n87A9 LYS 8 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1n87A9 LYS 8 HD3 0.02 -0.16 -0.03 -0.04 1.68 1.47 1n87A9 LYS 8 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1n87A9 LYS 8 HE3 0.01 0.07 0.01 -0.04 2.99 3.04 1n87A9 VAL 9 H 0.00 0.13 0.09 -0.55 8.24 7.92 1n87A9 VAL 9 HA -0.00 0.23 0.70 -0.75 4.13 4.31 1n87A9 VAL 9 HB 0.00 -0.06 0.15 -0.04 2.12 2.18 1n87A9 VAL 9 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.87 1n87A9 VAL 9 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1n87A9 PRO 10 HA 0.02 -0.20 0.09 -0.51 4.44 3.84 1n87A9 PRO 10 HB2 0.00 0.10 -0.05 -0.04 2.28 2.28 1n87A9 PRO 10 HB3 0.02 -0.06 -0.34 -0.04 2.02 1.60 1n87A9 PRO 10 HG2 -0.02 0.21 -0.03 -0.04 2.03 2.15 1n87A9 PRO 10 HG3 0.00 -0.16 -0.16 -0.04 2.03 1.68 1n87A9 PRO 10 HD2 -0.01 0.15 0.16 -0.04 3.68 3.94 1n87A9 PRO 10 HD3 -0.00 0.29 0.37 -0.04 3.65 4.27 1n87A9 ARG 11 H 0.02 0.00 0.14 -0.55 8.46 8.07 1n87A9 ARG 11 HA 0.01 0.16 0.58 -0.75 4.34 4.34 1n87A9 ARG 11 HB2 0.01 0.06 0.16 -0.04 1.90 2.09 1n87A9 ARG 11 HB3 0.02 -0.19 0.17 -0.04 1.80 1.75 1n87A9 ARG 11 HG2 0.01 -0.01 -0.13 -0.04 1.67 1.51 1n87A9 ARG 11 HG3 0.01 0.07 0.07 -0.04 1.67 1.77 1n87A9 ARG 11 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 1n87A9 ARG 11 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 1n87A9 ARG 12 H 0.03 -0.12 -0.05 -0.55 8.46 7.76 1n87A9 ARG 12 HA 0.02 0.33 0.67 -0.75 4.34 4.61 1n87A9 ARG 12 HB2 0.03 -0.28 0.18 -0.04 1.90 1.80 1n87A9 ARG 12 HB3 0.03 0.08 0.10 -0.04 1.80 1.97 1n87A9 ARG 12 HG2 0.02 -0.01 -0.18 -0.04 1.67 1.46 1n87A9 ARG 12 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 1n87A9 ARG 12 HD2 0.01 0.17 0.17 -0.04 3.22 3.53 1n87A9 ARG 12 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1n87A9 PRO 13 HA 0.01 0.07 0.49 -0.51 4.44 4.50 1n87A9 PRO 13 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.20 1n87A9 PRO 13 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 1n87A9 PRO 13 HG2 -0.00 0.01 -0.09 -0.04 2.03 1.90 1n87A9 PRO 13 HG3 -0.00 0.09 -0.06 -0.04 2.03 2.01 1n87A9 PRO 13 HD2 0.01 0.16 0.02 -0.04 3.68 3.83 1n87A9 PRO 13 HD3 0.01 0.27 -0.21 -0.04 3.65 3.68 1n87A9 VAL 14 H 0.02 0.60 0.42 -0.55 8.24 8.73 1n87A9 VAL 14 HA 0.04 0.11 0.92 -0.75 4.13 4.45 1n87A9 VAL 14 HB 0.19 -0.04 -0.10 -0.04 2.12 2.13 1n87A9 VAL 14 HG13 0.27 -0.03 -0.22 -0.04 0.97 0.96 1n87A9 VAL 14 HG23 0.07 0.00 -0.14 -0.04 0.95 0.84 1n87A9 LEU 15 H 0.05 0.62 0.27 -0.55 8.37 8.77 1n87A9 LEU 15 HA -0.32 0.16 0.86 -0.75 4.35 4.30 1n87A9 LEU 15 HB2 -0.13 0.03 -0.13 -0.04 1.64 1.37 1n87A9 LEU 15 HB3 -0.03 0.11 0.06 -0.04 1.64 1.74 1n87A9 LEU 15 HG -0.09 -0.11 -0.04 -0.04 1.64 1.36 1n87A9 LEU 15 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.69 1n87A9 LEU 15 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.55 1n87A9 SER 16 H 0.08 0.25 0.14 -0.55 8.46 8.39 1n87A9 SER 16 HA 0.11 0.35 0.63 -0.75 4.49 4.83 1n87A9 SER 16 HB2 0.20 0.08 -0.03 -0.04 3.95 4.16 1n87A9 SER 16 HB3 0.34 -0.13 0.12 -0.04 3.93 4.22 1n87A9 PRO 17 HA 0.02 0.09 0.31 -0.51 4.44 4.36 1n87A9 PRO 17 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 1n87A9 PRO 17 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1n87A9 PRO 17 HG2 0.02 0.10 0.08 -0.04 2.03 2.20 1n87A9 PRO 17 HG3 0.02 0.02 0.05 -0.04 2.03 2.09 1n87A9 PRO 17 HD2 0.05 0.16 0.21 -0.04 3.68 4.06 1n87A9 PRO 17 HD3 0.05 0.18 0.12 -0.04 3.65 3.95 1n87A9 LYS 18 H 0.07 -0.03 -0.66 -0.55 8.42 7.24 1n87A9 LYS 18 HA 0.04 0.18 0.61 -0.75 4.32 4.39 1n87A9 LYS 18 HB2 0.07 -0.12 0.10 -0.04 1.87 1.88 1n87A9 LYS 18 HB3 0.05 -0.04 0.00 -0.04 1.79 1.76 1n87A9 LYS 18 HG2 0.04 0.02 0.01 -0.04 1.46 1.48 1n87A9 LYS 18 HG3 0.03 0.07 0.01 -0.04 1.46 1.52 1n87A9 LYS 18 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.55 1n87A9 LYS 18 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.61 1n87A9 LYS 18 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1n87A9 LYS 18 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1n87A9 SER 19 H 0.11 0.06 0.08 -0.55 8.46 8.16 1n87A9 SER 19 HA 0.06 0.13 0.54 -0.75 4.49 4.47 1n87A9 SER 19 HB2 0.22 0.02 0.15 -0.04 3.95 4.30 1n87A9 SER 19 HB3 0.14 0.05 0.05 -0.04 3.93 4.13 1n87A9 ARG 20 H 0.04 0.46 0.07 -0.55 8.46 8.47 1n87A9 ARG 20 HA -0.03 -0.01 0.21 -0.75 4.34 3.75 1n87A9 ARG 20 HB2 -0.01 0.14 -0.04 -0.04 1.90 1.94 1n87A9 ARG 20 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.84 1n87A9 ARG 20 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.53 1n87A9 ARG 20 HG3 0.01 0.06 -0.38 -0.04 1.67 1.32 1n87A9 ARG 20 HD2 -0.00 -0.06 -0.01 -0.04 3.22 3.11 1n87A9 ARG 20 HD3 0.01 0.04 0.01 -0.04 3.22 3.23 1n87A9 THR 21 H -0.08 -0.15 -0.67 -0.55 8.28 6.84 1n87A9 THR 21 HA -0.13 0.19 0.51 -0.75 4.39 4.20 1n87A9 THR 21 HB -0.16 0.04 0.02 -0.04 4.32 4.18 1n87A9 THR 21 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 1n87A9 ILE 22 H -0.24 0.30 0.02 -0.55 8.25 7.79 1n87A9 ILE 22 HA -0.52 0.29 0.84 -0.75 4.18 4.04 1n87A9 ILE 22 HB -0.13 0.05 0.02 -0.04 1.89 1.79 1n87A9 ILE 22 HG12 -0.15 0.03 -0.20 -0.04 1.49 1.13 1n87A9 ILE 22 HG13 -0.14 -0.01 -0.36 -0.04 1.21 0.67 1n87A9 ILE 22 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1n87A9 ILE 22 HD13 -0.07 0.00 -0.07 -0.04 0.88 0.71 1n87A9 PHE 23 H -0.75 0.79 0.27 -0.55 8.34 8.10 1n87A9 PHE 23 HA -0.01 0.08 0.77 -0.75 4.62 4.70 1n87A9 PHE 23 HB2 -0.01 0.04 0.08 -0.04 3.15 3.22 1n87A9 PHE 23 HB3 -0.03 -0.30 0.17 -0.04 3.06 2.86 1n87A9 PHE 23 HD2 -0.01 -0.08 -0.15 -0.04 7.28 7.00 1n87A9 PHE 23 HE2 0.01 -0.00 -0.26 -0.04 7.38 7.09 1n87A9 PHE 23 HZ 0.02 -0.06 -0.04 -0.04 7.32 7.19 1n87A9 GLU 24 H 0.17 0.01 0.18 -0.55 8.60 8.41 1n87A9 GLU 24 HA 0.08 0.38 0.81 -0.75 4.29 4.80 1n87A9 GLU 24 HB2 0.05 0.05 0.07 -0.04 2.09 2.21 1n87A9 GLU 24 HB3 0.06 -0.03 0.16 -0.04 1.99 2.13 1n87A9 GLU 24 HG2 0.04 -0.19 -0.08 -0.04 2.34 2.07 1n87A9 GLU 24 HG3 0.04 -0.04 0.13 -0.04 2.34 2.43 1n87A9 LYS 25 H 0.07 0.73 0.29 -0.55 8.42 8.96 1n87A9 LYS 25 HA 0.09 0.06 0.31 -0.75 4.32 4.03 1n87A9 LYS 25 HB2 0.05 0.19 0.13 -0.04 1.87 2.20 1n87A9 LYS 25 HB3 0.04 -0.07 0.13 -0.04 1.79 1.84 1n87A9 LYS 25 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.24 1n87A9 LYS 25 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 1n87A9 LYS 25 HD2 0.03 0.07 0.00 -0.04 1.69 1.75 1n87A9 LYS 25 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1n87A9 LYS 25 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1n87A9 LYS 25 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1n87A9 SER 26 H 0.04 0.10 -0.19 -0.55 8.46 7.86 1n87A9 SER 26 HA 0.02 0.13 0.20 -0.75 4.49 4.08 1n87A9 SER 26 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1n87A9 SER 26 HB3 0.01 0.09 0.04 -0.04 3.93 4.04 1n87A9 LEU 27 H 0.03 0.24 -0.31 -0.55 8.37 7.78 1n87A9 LEU 27 HA -0.00 0.15 0.51 -0.75 4.35 4.25 1n87A9 LEU 27 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 1n87A9 LEU 27 HB3 -0.03 0.06 0.04 -0.04 1.64 1.67 1n87A9 LEU 27 HG 0.04 -0.04 0.10 -0.04 1.64 1.70 1n87A9 LEU 27 HD13 0.05 -0.05 0.13 -0.04 0.93 1.01 1n87A9 LEU 27 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 1n87A9 LEU 28 H -0.03 0.40 -0.08 -0.55 8.37 8.11 1n87A9 LEU 28 HA -0.18 0.06 0.39 -0.75 4.35 3.87 1n87A9 LEU 28 HB2 -0.37 -0.03 -0.03 -0.04 1.64 1.17 1n87A9 LEU 28 HB3 -0.05 0.10 0.04 -0.04 1.64 1.68 1n87A9 LEU 28 HG -0.12 -0.04 -0.15 -0.04 1.64 1.30 1n87A9 LEU 28 HD13 -0.79 -0.00 -0.03 -0.04 0.93 0.07 1n87A9 LEU 28 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 1n87A9 GLU 29 H -0.01 0.64 -0.08 -0.55 8.60 8.61 1n87A9 GLU 29 HA -0.00 -0.00 0.34 -0.75 4.29 3.87 1n87A9 GLU 29 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 1n87A9 GLU 29 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 1n87A9 GLU 29 HG2 0.00 0.03 -0.11 -0.04 2.34 2.22 1n87A9 GLU 29 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1n87A9 GLN 30 H 0.01 0.29 -0.37 -0.55 8.47 7.86 1n87A9 GLN 30 HA 0.01 0.06 0.45 -0.75 4.36 4.12 1n87A9 GLN 30 HB2 0.02 0.11 0.20 -0.04 2.15 2.43 1n87A9 GLN 30 HB3 0.03 0.09 0.18 -0.04 2.02 2.29 1n87A9 GLN 30 HG2 0.03 -0.01 -0.09 -0.04 2.40 2.30 1n87A9 GLN 30 HG3 0.02 -0.01 0.05 -0.04 2.39 2.40 1n87A9 GLN 30 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 1n87A9 GLN 30 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1n87A9 TYR 31 H 0.10 0.46 -0.15 -0.55 8.29 8.15 1n87A9 TYR 31 HA -0.05 0.05 0.31 -0.75 4.56 4.12 1n87A9 TYR 31 HB2 -0.08 0.04 0.11 -0.04 3.06 3.09 1n87A9 TYR 31 HB3 -0.13 0.06 0.16 -0.04 2.98 3.02 1n87A9 TYR 31 HD2 -0.10 0.03 -0.05 -0.04 7.15 7.00 1n87A9 TYR 31 HE2 -0.04 -0.05 -0.51 -0.04 6.85 6.21 1n87A9 VAL 32 H 0.01 0.67 -0.11 -0.55 8.24 8.26 1n87A9 VAL 32 HA -0.17 -0.09 0.47 -0.75 4.13 3.59 1n87A9 VAL 32 HB -0.03 0.13 0.05 -0.04 2.12 2.22 1n87A9 VAL 32 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.91 1n87A9 VAL 32 HG23 -0.04 -0.02 0.16 -0.04 0.95 1.00 1n87A9 LYS 33 H -0.04 0.37 -0.26 -0.55 8.42 7.93 1n87A9 LYS 33 HA -0.04 0.09 0.68 -0.75 4.32 4.29 1n87A9 LYS 33 HB2 -0.02 0.14 0.16 -0.04 1.87 2.11 1n87A9 LYS 33 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 1n87A9 LYS 33 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.40 1n87A9 LYS 33 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1n87A9 LYS 33 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 1n87A9 LYS 33 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.60 1n87A9 LYS 33 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 1n87A9 LYS 33 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1n87A9 ASP 34 H -0.07 0.12 -0.29 -0.55 8.40 7.62 1n87A9 ASP 34 HA -0.04 0.07 0.52 -0.75 4.63 4.42 1n87A9 ASP 34 HB2 -0.05 0.05 0.24 -0.04 2.71 2.91 1n87A9 ASP 34 HB3 -0.11 -0.02 0.04 -0.04 2.70 2.57 1n87A9 THR 35 H -0.24 0.35 0.15 -0.55 8.28 7.99 1n87A9 THR 35 HA -0.11 0.20 0.74 -0.75 4.39 4.46 1n87A9 THR 35 HB -0.17 0.01 0.07 -0.04 4.32 4.19 1n87A9 THR 35 HG23 -0.12 0.01 -0.13 -0.04 1.22 0.94 1n87A9 GLY 36 H -0.24 0.12 0.21 -0.55 8.43 7.97 1n87A9 GLY 36 HA2 -0.11 0.06 0.56 -0.51 4.01 4.01 1n87A9 GLY 36 HA3 -0.10 0.12 0.75 -0.51 4.01 4.28 1n87A9 ASN 37 H -0.35 0.04 -0.45 -0.55 8.53 7.23 1n87A9 ASN 37 HA -0.07 0.24 -0.22 -0.75 4.76 3.95 1n87A9 ASN 37 HB2 -0.46 -0.06 -0.14 -0.04 2.88 2.17 1n87A9 ASN 37 HB3 0.01 -0.00 -0.23 -0.04 2.79 2.53 1n87A9 ASN 37 HD21 -0.06 -0.04 -0.07 -0.04 7.03 6.82 1n87A9 ASN 37 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 1n87A9 ASP 38 H 0.04 0.42 -0.09 -0.55 8.40 8.23 1n87A9 ASP 38 HA 0.08 0.15 0.67 -0.75 4.63 4.78 1n87A9 ASP 38 HB2 0.07 -0.12 0.14 -0.04 2.71 2.75 1n87A9 ASP 38 HB3 0.10 -0.14 0.04 -0.04 2.70 2.65 1n87A9 PRO 39 HA -0.08 0.14 0.03 -0.51 4.44 4.02 1n87A9 PRO 39 HB2 -0.17 0.13 -0.07 -0.04 2.28 2.13 1n87A9 PRO 39 HB3 -0.62 0.03 -0.02 -0.04 2.02 1.37 1n87A9 PRO 39 HG2 0.14 0.03 -0.04 -0.04 2.03 2.12 1n87A9 PRO 39 HG3 -0.50 -0.05 -0.04 -0.04 2.03 1.40 1n87A9 PRO 39 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 1n87A9 PRO 39 HD3 -0.10 0.23 0.13 -0.04 3.65 3.87 1n87A9 ILE 40 H 0.08 -0.12 -0.63 -0.55 8.25 7.04 1n87A9 ILE 40 HA 0.03 0.26 0.83 -0.75 4.18 4.55 1n87A9 ILE 40 HB 0.07 -0.13 0.06 -0.04 1.89 1.86 1n87A9 ILE 40 HG12 0.12 -0.18 -0.18 -0.04 1.49 1.21 1n87A9 ILE 40 HG13 0.07 0.07 0.00 -0.04 1.21 1.31 1n87A9 ILE 40 HG23 0.03 0.04 -0.07 -0.04 0.93 0.90 1n87A9 ILE 40 HD13 0.03 0.07 -0.05 -0.04 0.88 0.89 1n87A9 THR 41 H 0.07 -0.09 0.00 -0.55 8.28 7.71 1n87A9 THR 41 HA 0.03 0.21 0.50 -0.75 4.39 4.38 1n87A9 THR 41 HB 0.03 0.07 0.10 -0.04 4.32 4.47 1n87A9 THR 41 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 1n87A9 ASN 42 H 0.08 0.24 -0.15 -0.55 8.53 8.15 1n87A9 ASN 42 HA 0.08 0.07 0.18 -0.75 4.76 4.34 1n87A9 ASN 42 HB2 0.06 -0.05 0.03 -0.04 2.88 2.88 1n87A9 ASN 42 HB3 0.06 0.04 -0.17 -0.04 2.79 2.68 1n87A9 ASN 42 HD21 0.03 0.56 0.17 -0.04 7.03 7.74 1n87A9 ASN 42 HD22 0.02 -0.08 -0.01 -0.04 7.74 7.63 1n87A9 GLU 43 H 0.04 -0.10 -0.41 -0.55 8.60 7.58 1n87A9 GLU 43 HA 0.01 0.16 0.36 -0.75 4.29 4.07 1n87A9 GLU 43 HB2 0.03 -0.17 0.07 -0.04 2.09 1.98 1n87A9 GLU 43 HB3 0.01 0.14 -0.03 -0.04 1.99 2.08 1n87A9 GLU 43 HG2 0.02 0.11 -0.08 -0.04 2.34 2.35 1n87A9 GLU 43 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 1n87A9 PRO 44 HA -0.05 -0.04 0.18 -0.51 4.44 4.02 1n87A9 PRO 44 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 1n87A9 PRO 44 HB3 -0.03 0.06 0.05 -0.04 2.02 2.05 1n87A9 PRO 44 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 1n87A9 PRO 44 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 1n87A9 PRO 44 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1n87A9 PRO 44 HD3 -0.01 0.26 0.28 -0.04 3.65 4.14 1n87A9 LEU 45 H -0.05 0.13 -0.19 -0.55 8.37 7.71 1n87A9 LEU 45 HA -0.04 -0.06 0.52 -0.75 4.35 4.02 1n87A9 LEU 45 HB2 -0.01 0.22 0.10 -0.04 1.64 1.90 1n87A9 LEU 45 HB3 -0.01 -0.17 0.03 -0.04 1.64 1.45 1n87A9 LEU 45 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 1n87A9 LEU 45 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.84 1n87A9 LEU 45 HD23 -0.03 -0.01 0.08 -0.04 0.89 0.89 1n87A9 SER 46 H -0.02 -0.06 0.19 -0.55 8.46 8.03 1n87A9 SER 46 HA 0.02 0.19 0.67 -0.75 4.49 4.62 1n87A9 SER 46 HB2 -0.01 0.27 -0.32 -0.04 3.95 3.85 1n87A9 SER 46 HB3 -0.02 -0.09 0.00 -0.04 3.93 3.78 1n87A9 ILE 47 H -0.01 0.16 0.16 -0.55 8.25 8.01 1n87A9 ILE 47 HA 0.02 0.09 0.50 -0.75 4.18 4.04 1n87A9 ILE 47 HB -0.00 0.00 0.12 -0.04 1.89 1.97 1n87A9 ILE 47 HG12 0.00 0.05 0.00 -0.04 1.49 1.50 1n87A9 ILE 47 HG13 0.01 0.05 -0.01 -0.04 1.21 1.22 1n87A9 ILE 47 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 1n87A9 ILE 47 HD13 0.01 -0.01 0.03 -0.04 0.88 0.88 1n87A9 GLU 48 H 0.00 0.01 -0.28 -0.55 8.60 7.79 1n87A9 GLU 48 HA 0.01 0.11 0.41 -0.75 4.29 4.06 1n87A9 GLU 48 HB2 0.00 0.03 -0.12 -0.04 2.09 1.96 1n87A9 GLU 48 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 1n87A9 GLU 48 HG2 -0.00 -0.13 0.01 -0.04 2.34 2.18 1n87A9 GLU 48 HG3 -0.00 0.06 -0.00 -0.04 2.34 2.35 1n87A9 GLU 49 H 0.02 0.18 -0.79 -0.55 8.60 7.47 1n87A9 GLU 49 HA 0.02 0.18 0.71 -0.75 4.29 4.44 1n87A9 GLU 49 HB2 0.02 -0.01 -0.21 -0.04 2.09 1.85 1n87A9 GLU 49 HB3 0.04 -0.04 0.05 -0.04 1.99 1.99 1n87A9 GLU 49 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 1n87A9 GLU 49 HG3 0.03 -0.02 0.15 -0.04 2.34 2.45 1n87A9 ILE 50 H 0.03 0.12 -0.03 -0.55 8.25 7.82 1n87A9 ILE 50 HA 0.08 0.05 0.37 -0.75 4.18 3.92 1n87A9 ILE 50 HB 0.04 -0.09 0.15 -0.04 1.89 1.95 1n87A9 ILE 50 HG12 0.06 -0.05 -0.20 -0.04 1.49 1.27 1n87A9 ILE 50 HG13 0.11 0.07 -0.02 -0.04 1.21 1.32 1n87A9 ILE 50 HG23 0.03 0.01 0.05 -0.04 0.93 0.97 1n87A9 ILE 50 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.81 1n87A9 VAL 51 H 0.07 0.59 0.27 -0.55 8.24 8.62 1n87A9 VAL 51 HA 0.03 0.14 0.77 -0.75 4.13 4.30 1n87A9 VAL 51 HB 0.02 -0.10 0.08 -0.04 2.12 2.08 1n87A9 VAL 51 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1n87A9 VAL 51 HG23 0.02 0.05 -0.08 -0.04 0.95 0.90 1n87A9 GLU 52 H 0.03 0.19 0.01 -0.55 8.60 8.28 1n87A9 GLU 52 HA 0.04 -0.00 0.88 -0.75 4.29 4.45 1n87A9 GLU 52 HB2 0.02 -0.00 0.02 -0.04 2.09 2.09 1n87A9 GLU 52 HB3 0.03 0.13 0.07 -0.04 1.99 2.18 1n87A9 GLU 52 HG2 0.05 -0.07 0.01 -0.04 2.34 2.28 1n87A9 GLU 52 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1n87A9 ILE 53 H 0.01 0.58 0.38 -0.55 8.25 8.67 1n87A9 ILE 53 HA 0.00 0.10 0.76 -0.75 4.18 4.29 1n87A9 ILE 53 HB -0.01 0.03 -0.02 -0.04 1.89 1.84 1n87A9 ILE 53 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.34 1n87A9 ILE 53 HG13 -0.01 0.04 -0.23 -0.04 1.21 0.97 1n87A9 ILE 53 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1n87A9 ILE 53 HD13 -0.03 -0.02 -0.22 -0.04 0.88 0.56 1n87A9 VAL 54 H 0.00 0.21 0.14 -0.55 8.24 8.04 1n87A9 VAL 54 HA 0.01 0.21 0.80 -0.75 4.13 4.39 1n87A9 VAL 54 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1n87A9 VAL 54 HG13 0.01 0.01 -0.19 -0.04 0.97 0.77 1n87A9 VAL 54 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1n87A9 PRO 55 HA -0.00 0.11 0.35 -0.51 4.44 4.39 1n87A9 PRO 55 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1n87A9 PRO 55 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1n87A9 PRO 55 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1n87A9 PRO 55 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 1n87A9 PRO 55 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 1n87A9 PRO 55 HD3 0.00 0.18 0.23 -0.04 3.65 4.03 1n87A9 SER 56 H 0.00 0.04 -0.33 -0.55 8.46 7.63 1n87A9 SER 56 HA -0.00 0.11 0.33 -0.75 4.49 4.17 1n87A9 SER 56 HB2 0.00 0.03 0.04 -0.04 3.95 3.97 1n87A9 SER 56 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90